N-[1-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(hydroxymethyl)phenyl]-2-oxopyrimidin-4-yl]benzamide

C40H35N3O6 — CID 11614411

About N-[1-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(hydroxymethyl)phenyl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(hydroxymethyl)phenyl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 11614411) has the molecular formula C40H35N3O6 and a molecular weight of 653.74 g/mol. Its IUPAC name is N-[1-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(hydroxymethyl)phenyl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(hydroxymethyl)phenyl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 11614411
• Molecular Formula: C40H35N3O6
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.25
• IUPAC Name: N-[1-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(hydroxymethyl)phenyl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OCc2cc(CO)cc(-n3ccc(NC(=O)c4ccccc4)nc3=O)c2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H35N3O6/c1-47-35-17-13-32(14-18-35)40(31-11-7-4-8-12-31,33-15-19-36(48-2)20-16-33)49-27-29-23-28(26-44)24-34(25-29)43-22-21-37(42-39(43)46)41-38(45)30-9-5-3-6-10-30/h3-25,44H,26-27H2,1-2H3,(H,41,42,45,46)
• InChIKey: BEIYMQOKYOHRCQ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 111.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(hydroxymethyl)phenyl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(hydroxymethyl)phenyl]-2-oxopyrimidin-4-yl]benzamide (CID 11614411) is N-[1-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(hydroxymethyl)phenyl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(hydroxymethyl)phenyl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(hydroxymethyl)phenyl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OCc2cc(CO)cc(-n3ccc(NC(=O)c4ccccc4)nc3=O)c2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(hydroxymethyl)phenyl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is BEIYMQOKYOHRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3O6/c1-47-35-17-13-32(14-18-35)40(31-11-7-4-8-12-31,33-15-19-36(48-2)20-16-33)49-27-29-23-28(26-44)24-34(25-29)43-22-21-37(42-39(43)46)41-38(45)30-9-5-3-6-10-30/h3-25,44H,26-27H2,1-2H3,(H,41,42,45,46).

What are the key properties of N-[1-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(hydroxymethyl)phenyl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(hydroxymethyl)phenyl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 653.74 g/mol, XLogP of 6.50, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(hydroxymethyl)phenyl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 11614411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).